3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile

C20H15FN8 — CID 135241473

IUPAC3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1
InChIInChI=1S/C20H15FN8/c1-12-4-2-6-14(24-12)10-29-11-18(27-28-29)17-8-16(25-20(23)26-17)15-7-3-5-13(9-22)19(15)21/h2-8,11H,10H2,1H3,(H2,23,25,26)
InChIKeyMZUVODVNAXVLPQ-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.75
Rot. Bonds4

About 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile

3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 135241473) has the molecular formula C20H15FN8 and a molecular weight of 386.39 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID135241473
Molecular FormulaC20H15FN8
Molecular Weight386.39 g/mol
Exact Mass386.14
IUPAC Name3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1
InChIInChI=1S/C20H15FN8/c1-12-4-2-6-14(24-12)10-29-11-18(27-28-29)17-8-16(25-20(23)26-17)15-7-3-5-13(9-22)19(15)21/h2-8,11H,10H2,1H3,(H2,23,25,26)
InChIKeyMZUVODVNAXVLPQ-UHFFFAOYSA-N
XLogP2.75
TPSA119.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile (CID 135241473) is 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile is Cc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1.
What is the InChIKey of 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is MZUVODVNAXVLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN8/c1-12-4-2-6-14(24-12)10-29-11-18(27-28-29)17-8-16(25-20(23)26-17)15-7-3-5-13(9-22)19(15)21/h2-8,11H,10H2,1H3,(H2,23,25,26).
What are the key properties of 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 386.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 135241473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).